ISDA: 9R5N

A1JCU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCU

IUPAC Name: ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COCCn1cc([C@H]2CN(Cc3ccccn3)C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c2ccccc2)nn1)NCC#Cc1ccc(C2=NCc3nncn3-c3sccc32)cc1

InChI: InChI=1S/C43H41N11O5S2/c55-40(45-20-7-8-30-14-16-31(17-15-30)41-34-18-23-60-43(34)53-29-47-49-39(53)24-46-41)28-59-22-21-52-27-36(48-50-52)35-26-51(25-32-9-4-5-19-44-32)42(56)38-13-6-12-37(35)54(38)61(57,58)33-10-2-1-3-11-33/h1-5,9-11,14-19,23,27,29,35,37-38H,6,12-13,20-22,24-26,28H2,(H,45,55)/t35-,37-,38+/m1/s1

InChI Key: OPLSXFRLXPDWPL-DJAUWKRVSA-N

Physiochemical Descriptor:

Formula: C52 H55 Cl2 N11 O7 S2

Molecular weight: 1081.099

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 1

Rotatable Bonds: 17

Heavy Atoms: 74

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C52H55Cl2N11O7S2/c1-31-32(2)73-51-47(31)48(57-41(26-46(67)72-52(4,5)6)49-60-58-33(3)64(49)51)35-17-15-34(16-18-35)11-10-20-56-45(66)30-71-22-21-63-29-42(59-61-63)40-28-62(27-38-12-7-8-19-55-38)50(68)44-14-9-13-43(40)65(44)74(69,70)39-24-36(53)23-37(54)25-39/h7-8,12,15-19,23-25,29,40-41,43-44H,9,13-14,20-22,26-28,30H2,1-6H3,(H,56,66)/t40-,41+,43-,44+/m1/s1
InChIKey	InChI	1.06	QSOQNXPCLMYGFL-WFSSXJPUSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(Cc7ccccn7)C(=O)[C@@H]8CCC[C@H]6N8[S](=O)(=O)c9cc(Cl)cc(Cl)c9)c2c1C
SMILES	CACTVS	3.385	Cc1sc2n3c(C)nnc3[CH](CC(=O)OC(C)(C)C)N=C(c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[CH]6CN(Cc7ccccn7)C(=O)[CH]8CCC[CH]6N8[S](=O)(=O)c9cc(Cl)cc(Cl)c9)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(C(=O)[C@@H]7CCC[C@H]6N7S(=O)(=O)c8cc(cc(c8)Cl)Cl)Cc9ccccn9)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)C6CN(C(=O)C7CCCC6N7S(=O)(=O)c8cc(cc(c8)Cl)Cl)Cc9ccccn9)C

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